N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

C31H31FN6S — CID 145246830

About N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine

N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (PubChem CID 145246830) has the molecular formula C31H31FN6S and a molecular weight of 538.70 g/mol. Its IUPAC name is N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
• PubChem CID: 145246830
• Molecular Formula: C31H31FN6S
• Molecular Weight: 538.70 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine
• SMILES: C=C(CC(C)(C)C)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5ccc(F)s5)ccnc4[nH]3)n[nH]/c2=C/C)c1
• InChI: InChI=1S/C31H31FN6S/c1-7-25-24(12-18(2)20-13-21(17-33-16-20)35-19(3)15-31(4,5)6)29(38-37-25)26-14-23-22(10-11-34-30(23)36-26)27-8-9-28(32)39-27/h7-14,16-17,35,37H,2-3,15H2,1,4-6H3,(H,34,36)/b24-12+,25-7+
• InChIKey: VFULQYLMTPZZBL-PNJHZIMQSA-N
• XLogP: 6.87
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.70
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The IUPAC name of N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine (CID 145246830) is N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine.

What is the SMILES notation for N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The canonical SMILES for N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is C=C(CC(C)(C)C)Nc1cncc(C(=C)/C=c2/c(-c3cc4c(-c5ccc(F)s5)ccnc4[nH]3)n[nH]/c2=C/C)c1.

What is the InChIKey of N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

The InChIKey is VFULQYLMTPZZBL-PNJHZIMQSA-N. The full InChI is InChI=1S/C31H31FN6S/c1-7-25-24(12-18(2)20-13-21(17-33-16-20)35-19(3)15-31(4,5)6)29(38-37-25)26-14-23-22(10-11-34-30(23)36-26)27-8-9-28(32)39-27/h7-14,16-17,35,37H,2-3,15H2,1,4-6H3,(H,34,36)/b24-12+,25-7+.

What are the key properties of N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine?

N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine has a molecular weight of 538.70 g/mol, XLogP of 6.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,4-dimethylpent-1-en-2-yl)-5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]pyridin-3-amine is sourced from PubChem (CID 145246830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).